PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7jv8 | 2.46 | 2,020 | VPD | D | 604 | ic50 | = | 0.25 | nM | -9.60206 | MOAD | ic50=0.25nM | P21589 | 5'-nucleotidase | COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)([O-])[O-] | 535.878 | -1.2813 | 207.2 | 10 | 35 | 4 | 14 | 0.20655 |
7jvm | 2.166 | 2,020 | VKS | A | 601 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1[NH3+] | 422.966 | 1.4564 | 130.82 | 3 | 28 | 3 | 8 | 0.676897 |
7jvm | 2.166 | 2,020 | VKS | B | 601 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1[NH3+] | 422.966 | 1.4564 | 130.82 | 3 | 28 | 3 | 8 | 0.676897 |
7jvn | 1.917 | 2,020 | VKP | A | 601 | ic50 | = | 0.029 | uM | -7.537602 | MOAD | ic50=0.029uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1 | 385.344 | 3.1176 | 82.68 | 3 | 24 | 2 | 5 | 0.848455 |
7jvn | 1.917 | 2,020 | VKP | B | 601 | ic50 | = | 0.029 | uM | -7.537602 | MOAD | ic50=0.029uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1 | 385.344 | 3.1176 | 82.68 | 3 | 24 | 2 | 5 | 0.848455 |
7jvp | NMR | 2,021 | SK9 | R | 501 | ki | = | 1.18 | nM | -8.928118 | BindingDB | Ki=1.18nM,EC50=>10000nM | P21728 | D(1A) dopamine receptor | Cc1cccc([C@H]2C[N@@H+](C)CCc3c2cc(O)c(O)c3Cl)c1 | 318.824 | 2.26232 | 44.9 | 1 | 22 | 3 | 2 | 0.706304 |
7jvq | NMR | 2,021 | OR9 | R | 501 | kd | = | 680 | nM | -6.167491 | BindingDB | Ki=72nM,EC50=521nM,Kd=680nM | P21728 | D(1A) dopamine receptor | C[N@@H+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | 268.336 | 1.4328 | 44.9 | 0 | 20 | 3 | 2 | 0.632997 |
7jvu | 1.5004765401 | 2,020 | SHH | A | 404 | kd | = | 1,200 | nM | -5.920819 | BindingDB | IC50=2000nM,Ki=480nM,Kd=1.2e+3nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
7jvu | 1.5004765401 | 2,020 | SHH | B | 404 | kd | = | 1,200 | nM | -5.920819 | BindingDB | IC50=2000nM,Ki=480nM,Kd=1.2e+3nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
7jwe | 2.55 | 2,021 | VL1 | A | 1201 | kd | = | 24 | nM | -7.619789 | BindingDB | IC50=6.0nM,Kd=24nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | C[NH+](C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1 | 616.747 | 1.6049 | 129.49 | 7 | 45 | 3 | 9 | 0.36268 |
7jws | 1.6 | 2,020 | VLY | A | 602 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | P00352 | Retinal dehydrogenase 1 | C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1 | 362.458 | 3.9725 | 52.71 | 4 | 26 | 0 | 6 | 0.407086 |
7jwt | 1.8 | 2,020 | VM4 | A | 602 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | P00352 | Retinal dehydrogenase 1 | C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1 | 378.457 | 3.6781 | 72.94 | 4 | 27 | 1 | 7 | 0.433176 |
7jwu | 1.9 | 2,020 | VMA | A | 606 | ic50 | = | 0.242 | uM | -6.616185 | MOAD | ic50=0.242uM | P00352 | Retinal dehydrogenase 1 | C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1 | 363.446 | 3.3675 | 65.6 | 4 | 26 | 0 | 7 | 0.410794 |
7jwv | 1.6 | 2,020 | VMJ | A | 602 | ic50 | = | 0.6 | uM | -6.221849 | MOAD | ic50=0.6uM | P00352 | Retinal dehydrogenase 1 | C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CO)cc1)c1ccccc1 | 392.484 | 3.4648 | 72.94 | 5 | 28 | 1 | 7 | 0.415896 |
7jww | 1.6 | 2,020 | VMG | A | 602 | ic50 | = | 0.36 | uM | -6.443697 | MOAD | ic50=0.36uM | P00352 | Retinal dehydrogenase 1 | C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CCO)cc1)c1ccccc1 | 406.511 | 3.5073 | 72.94 | 6 | 29 | 1 | 7 | 0.391862 |
7jwz | 2.65 | 2,021 | V7Y | A | 1201 | kd | = | 0.29 | nM | -9.537602 | BindingDB | IC50=2000nM,Kd=0.290000nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1 | 528.576 | 3.2399 | 125.13 | 4 | 40 | 2 | 9 | 0.338614 |
7jx0 | 3.15 | 2,021 | VLV | A | 1201 | ki | = | 88 | nM | -7.055517 | BindingDB | Ki=88nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1 | 402.52 | 3.74742 | 100.19 | 6 | 28 | 3 | 5 | 0.640776 |
7jxk | 3.1 | 2,021 | JBJ | A | 1102 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
7jxk | 3.1 | 2,021 | JBJ | C | 1102 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
7jxk | 3.1 | 2,021 | JBJ | D | 1103 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
7jxk | 3.1 | 2,021 | JBJ | E | 1102 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
7jxk | 3.1 | 2,021 | JBJ | F | 1102 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O | 544.632 | 3.374 | 102.38 | 6 | 39 | 3 | 6 | 0.345579 |
7jxm | 2.192 | 2,021 | YY3 | B | 1101 | ki | = | 14 | nM | -7.853872 | BindingDB | IC50=2.0nM,Ki=14nM,EC50=6.0nM | P00533 | Epidermal growth factor receptor | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[NH+](C)C | 500.627 | 3.0927 | 88.75 | 10 | 37 | 3 | 7 | 0.290194 |
7jxm | 2.192 | 2,021 | 9LL | B | 1102 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O | 383.404 | 3.3236 | 82.53 | 4 | 27 | 2 | 5 | 0.724063 |
7jxm | 2.192 | 2,021 | 9LL | D | 1103 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O | 383.404 | 3.3236 | 82.53 | 4 | 27 | 2 | 5 | 0.724063 |
7k0u | 2.52 | 2,021 | R78 | A | 1701 | kd | = | 170 | nM | -6.769551 | BindingDB | IC50=160nM,Kd=170nM | P21675 | Transcription initiation factor TFIID subunit 1 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)nc2N1C1CCCC1 | 522.674 | 2.1397 | 104.13 | 7 | 38 | 3 | 7 | 0.511924 |
7k0u | 2.52 | 2,021 | R78 | B | 1702 | kd | = | 170 | nM | -6.769551 | BindingDB | IC50=160nM,Kd=170nM | P21675 | Transcription initiation factor TFIID subunit 1 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[N@@H+](C)CC4)cc3OC)nc2N1C1CCCC1 | 522.674 | 2.1397 | 104.13 | 7 | 38 | 3 | 7 | 0.511924 |
7k1p | 2.45 | 2,021 | BMF | A | 1701 | kd | = | 17 | nM | -7.769551 | BindingDB | Kd=17nM | P21675 | Transcription initiation factor TFIID subunit 1 | CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 | 404.452 | 2.34804 | 127.58 | 5 | 28 | 2 | 8 | 0.667879 |
7k2u | 1.73 | 2,020 | VU7 | A | 403 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CONC(=O)c1c(C)c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc12 | 404.416 | 5.44662 | 51.22 | 4 | 30 | 1 | 3 | 0.460556 |
7k4b | NMR | 2,020 | VUG | A | 701 | ic50 | = | 320 | nM | -6.49485 | BindingDB | IC50=320nM | Q9H1D0,Q9H1D0 | Transient receptor potential cation channel subfamily V member 6,Transient receptor potential cation channel subfamily V member 6 | Cc1cccc([C@H]2CC[C@@H]([NH+]3CCN(c4cccnc4)CC3)CC2)c1 | 336.503 | 2.82132 | 20.57 | 3 | 25 | 1 | 2 | 0.930211 |
7k4b | NMR | 2,020 | VUG | A | 713 | ic50 | = | 320 | nM | -6.49485 | BindingDB | IC50=320nM | Q9H1D0,Q9H1D0 | Transient receptor potential cation channel subfamily V member 6,Transient receptor potential cation channel subfamily V member 6 | Cc1cccc([C@H]2CC[C@@H]([NH+]3CCN(c4cccnc4)CC3)CC2)c1 | 336.503 | 2.82132 | 20.57 | 3 | 25 | 1 | 2 | 0.930211 |
7k4b | NMR | 2,020 | VUG | B | 704 | ic50 | = | 320 | nM | -6.49485 | BindingDB | IC50=320nM | Q9H1D0,Q9H1D0 | Transient receptor potential cation channel subfamily V member 6,Transient receptor potential cation channel subfamily V member 6 | Cc1cccc([C@H]2CC[C@@H]([NH+]3CCN(c4cccnc4)CC3)CC2)c1 | 336.503 | 2.82132 | 20.57 | 3 | 25 | 1 | 2 | 0.930211 |
7k4q | 1.28 | 2,020 | 6NT | A | 401 | kd | = | 372.5 | uM | -3.428874 | MOAD | Kd=372.5uM | P23360 | Endo-1,4-beta-xylanase | O=[N+]([O-])c1ccc2nn[nH]c2c1 | 164.124 | 0.8661 | 84.71 | 1 | 12 | 1 | 4 | 0.500052 |
7k4q | 1.28 | 2,020 | 6NT | B | 401 | kd | = | 372.5 | uM | -3.428874 | MOAD | Kd=372.5uM | P23360 | Endo-1,4-beta-xylanase | O=[N+]([O-])c1ccc2nn[nH]c2c1 | 164.124 | 0.8661 | 84.71 | 1 | 12 | 1 | 4 | 0.500052 |
7k4x | 1.6 | 2,020 | 6NT | A | 401 | kd | = | 13.04 | uM | -4.884722 | MOAD | Kd=13.04uM | P23360 | Endo-1,4-beta-xylanase | O=[N+]([O-])c1ccc2nn[nH]c2c1 | 164.124 | 0.8661 | 84.71 | 1 | 12 | 1 | 4 | 0.500052 |
7k4x | 1.6 | 2,020 | 6NT | B | 401 | kd | = | 13.04 | uM | -4.884722 | MOAD | Kd=13.04uM | P23360 | Endo-1,4-beta-xylanase | O=[N+]([O-])c1ccc2nn[nH]c2c1 | 164.124 | 0.8661 | 84.71 | 1 | 12 | 1 | 4 | 0.500052 |
7k6h | 1.5 | 2,021 | 4WG | A | 201 | kd | = | 1,600 | nM | -5.79588 | BindingDB | Kd=1600nM | O60885 | Bromodomain-containing protein 4 | CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 474.565 | 3.9379 | 94.06 | 5 | 35 | 2 | 8 | 0.57445 |
7k6i | 1.406 | 2,020 | VYV | A | 302 | ki | = | 444.5 | nM | -6.352128 | MOAD | Ki=444.5nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccccc2)cc1 | 398.466 | 0.8974 | 147.46 | 7 | 26 | 4 | 5 | 0.546821 |
7k6j | 1.755 | 2,020 | VYY | A | 302 | ki | = | 50.8 | nM | -7.294136 | MOAD | Ki=50.8nM | P00918 | Carbonic anhydrase 2 | Cc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | 412.493 | 1.20582 | 147.46 | 7 | 27 | 4 | 5 | 0.539401 |
7k6k | 1.306 | 2,020 | VZ1 | A | 303 | ki | = | 474.5 | nM | -6.323764 | MOAD | Ki=474.5nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)cc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 | 426.52 | 1.51424 | 147.46 | 7 | 28 | 4 | 5 | 0.529707 |
7k6l | 1.655 | 2,020 | VZD | A | 302 | ki | = | 458.3 | nM | -6.33885 | MOAD | Ki=458.3nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(F)cc2)cc1 | 416.456 | 1.0365 | 147.46 | 7 | 27 | 4 | 5 | 0.532235 |
7k6n | 2.77 | 2,021 | VY4 | A | 9001 | ki | <= | 0.018 | nM | -10.744727 | BindingDB | Ki=<0.018nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | CC(C)(C)OC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 | 482.589 | 2.1144 | 122.83 | 3 | 35 | 1 | 10 | 0.69566 |
7k6o | 2.738 | 2,021 | VY1 | A | 9001 | ki | = | 0.124 | nM | -9.906578 | BindingDB | Ki=0.124nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | CNS(=O)(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 | 461.552 | -0.7466 | 142.7 | 5 | 32 | 2 | 10 | 0.583911 |
7k71 | 2.9 | 2,021 | VYP | A | 9001 | ic50 | = | 14 | nM | -7.853872 | BindingDB | EC50=130nM,IC50=14nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Nc1ncc(-c2ccnc(N3CCOCC3)n2)cn1 | 258.285 | 0.3524 | 90.05 | 2 | 19 | 1 | 7 | 0.830817 |
7kbg | 1.26 | 2,020 | WBA | A | 411 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | Q92769 | Histone deacetylase 2 | O=C(N[C@@H](CCCCNC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1 | 543.624 | 5.6025 | 120 | 10 | 39 | 4 | 6 | 0.17094 |
7kbg | 1.26 | 2,020 | WBA | B | 409 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | Q92769 | Histone deacetylase 2 | O=C(N[C@@H](CCCCNC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1 | 543.624 | 5.6025 | 120 | 10 | 39 | 4 | 6 | 0.17094 |
7kbg | 1.26 | 2,020 | WBA | C | 412 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | Q92769,Q92769 | Histone deacetylase 2,Histone deacetylase 2 | O=C(N[C@@H](CCCCNC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1 | 543.624 | 5.6025 | 120 | 10 | 39 | 4 | 6 | 0.17094 |
7kbs | 1.834 | 2,020 | RAL | A | 601 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.8nM,EC50=2.4nM,Ki=0.37nM | P03372 | Estrogen receptor | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 474.602 | 4.6581 | 71.2 | 7 | 34 | 3 | 5 | 0.340925 |
7kbs | 1.834 | 2,020 | RAL | B | 601 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.8nM,EC50=2.4nM,Ki=0.37nM | P03372 | Estrogen receptor | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 474.602 | 4.6581 | 71.2 | 7 | 34 | 3 | 5 | 0.340925 |
7kc5 | 1.86 | 2,021 | BJZ | A | 402 | ic50 | = | 2.5 | nM | -8.60206 | BindingDB | IC50=2.5nM | P20701 | Integrin alpha-L | CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)[O-])cn1)C[C@H]2c1ccc(C#N)cc1 | 535.367 | 3.06478 | 120.67 | 4 | 37 | 0 | 7 | 0.471167 |
7kc5 | 1.86 | 2,021 | BJZ | C | 402 | ic50 | = | 2.5 | nM | -8.60206 | BindingDB | IC50=2.5nM | P20701 | Integrin alpha-L | CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)[O-])cn1)C[C@H]2c1ccc(C#N)cc1 | 535.367 | 3.06478 | 120.67 | 4 | 37 | 0 | 7 | 0.471167 |
7kc6 | 1.85 | 2,021 | 803 | A | 401 | kd | = | 12,900 | nM | -4.88941 | BindingDB | Kd=12900nM,IC50=2400nM | P20701 | Integrin alpha-L | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 404.547 | 4.1955 | 72.83 | 6 | 29 | 1 | 5 | 0.671999 |
7kdo | 1.6 | 2,020 | H73 | A | 201 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC[N@H+]1CC[C@@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)[O-] | 672.729 | -4.3148 | 289.14 | 9 | 47 | 8 | 17 | 0.106652 |
7kdr | 1.488 | 2,020 | J1L | A | 201 | kd | = | 0.047 | uM | -7.327902 | MOAD | Kd=0.047uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC[N@H+]1CC[C@@H](S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)[O-] | 704.727 | -5.6332 | 323.28 | 9 | 49 | 8 | 18 | 0.102888 |
7khg | 2.15 | 2,021 | P31 | A | 1001 | ic50 | = | 27 | nM | -7.568636 | BindingDB | IC50=27nM | P10721 | Mast/stem cell growth factor receptor Kit | FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 | 417.822 | 5.228 | 66.49 | 5 | 29 | 2 | 4 | 0.466458 |
7khv | 2.3 | 2,020 | X1A | A | 701 | ic50 | = | 3,300 | nM | -5.481486 | MOAD | ic50=3300.0nM | Q0TR53,Q0TR53 | O-GlcNAcase NagJ,O-GlcNAcase NagJ | CC(=O)Nc1ncc(C[N@H+]2C[C@@]3(CCN(c4cc(C)nc5ncnn45)C3)C2)s1 | 399.504 | 0.14282 | 92.75 | 4 | 28 | 2 | 8 | 0.648554 |
7khv | 2.3 | 2,020 | X1A | B | 701 | ic50 | = | 3,300 | nM | -5.481486 | MOAD | ic50=3300.0nM | Q0TR53,Q0TR53 | O-GlcNAcase NagJ,O-GlcNAcase NagJ | CC(=O)Nc1ncc(C[N@H+]2C[C@@]3(CCN(c4cc(C)nc5ncnn45)C3)C2)s1 | 399.504 | 0.14282 | 92.75 | 4 | 28 | 2 | 8 | 0.648554 |
7khv | 2.3 | 2,020 | X1A | C | 701 | ic50 | = | 3,300 | nM | -5.481486 | MOAD | ic50=3300.0nM | Q0TR53,Q0TR53 | O-GlcNAcase NagJ,O-GlcNAcase NagJ | CC(=O)Nc1ncc(C[N@H+]2C[C@@]3(CCN(c4cc(C)nc5ncnn45)C3)C2)s1 | 399.504 | 0.14282 | 92.75 | 4 | 28 | 2 | 8 | 0.648554 |
7khv | 2.3 | 2,020 | X1A | D | 701 | ic50 | = | 3,300 | nM | -5.481486 | MOAD | ic50=3300.0nM | Q0TR53,Q0TR53 | O-GlcNAcase NagJ,O-GlcNAcase NagJ | CC(=O)Nc1ncc(C[N@H+]2C[C@@]3(CCN(c4cc(C)nc5ncnn45)C3)C2)s1 | 399.504 | 0.14282 | 92.75 | 4 | 28 | 2 | 8 | 0.648554 |
7khv | 2.3 | 2,020 | X1A | E | 701 | ic50 | = | 3,300 | nM | -5.481486 | MOAD | ic50=3300.0nM | Q0TR53,Q0TR53 | O-GlcNAcase NagJ,O-GlcNAcase NagJ | CC(=O)Nc1ncc(C[N@H+]2C[C@@]3(CCN(c4cc(C)nc5ncnn45)C3)C2)s1 | 399.504 | 0.14282 | 92.75 | 4 | 28 | 2 | 8 | 0.648554 |
7khv | 2.3 | 2,020 | X1A | F | 701 | ic50 | = | 3,300 | nM | -5.481486 | MOAD | ic50=3300.0nM | Q0TR53,Q0TR53 | O-GlcNAcase NagJ,O-GlcNAcase NagJ | CC(=O)Nc1ncc(C[N@H+]2C[C@@]3(CCN(c4cc(C)nc5ncnn45)C3)C2)s1 | 399.504 | 0.14282 | 92.75 | 4 | 28 | 2 | 8 | 0.648554 |
7kjs | 2.187 | 2,021 | WG1 | A | 301 | ki | = | 0.12 | nM | -9.920819 | BindingDB | Ki=0.120nM | P24941 | Cyclin-dependent kinase 2 | C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 | 471.53 | 2.041 | 117.42 | 5 | 32 | 2 | 8 | 0.685276 |
7kk3 | 2.06 | 2,021 | 2YQ | A | 9001 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM,IC50=0.570000nM,EC50=2.5nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
7kk3 | 2.06 | 2,021 | 2YQ | B | 9001 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM,IC50=0.570000nM,EC50=2.5nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
7kk3 | 2.06 | 2,021 | 2YQ | C | 9001 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM,IC50=0.570000nM,EC50=2.5nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
7kk3 | 2.06 | 2,021 | 2YQ | D | 9001 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM,IC50=0.570000nM,EC50=2.5nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 380.358 | 2.6285 | 88.49 | 2 | 28 | 2 | 6 | 0.558167 |
7kk4 | 1.96 | 2,021 | 09L | A | 9001 | kd | = | 0.24 | nM | -9.619789 | BindingDB | IC50=5.0nM,EC50=3.6nM,Kd=0.240000nM | P09874 | Poly [ADP-ribose] polymerase 1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
7kk4 | 1.96 | 2,021 | 09L | B | 9001 | kd | = | 0.24 | nM | -9.619789 | BindingDB | IC50=5.0nM,EC50=3.6nM,Kd=0.240000nM | P09874 | Poly [ADP-ribose] polymerase 1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
7kk5 | 1.7 | 2,021 | 3JD | A | 9001 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=132nM,Ki=3.2nM,EC50=31000nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCC[NH2+]C4)cc3)nc12 | 321.404 | 1.5652 | 77.52 | 3 | 24 | 2 | 3 | 0.767884 |
7kk5 | 1.7 | 2,021 | 3JD | B | 9001 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=132nM,Ki=3.2nM,EC50=31000nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCC[NH2+]C4)cc3)nc12 | 321.404 | 1.5652 | 77.52 | 3 | 24 | 2 | 3 | 0.767884 |
7kk5 | 1.7 | 2,021 | 3JD | C | 9001 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=132nM,Ki=3.2nM,EC50=31000nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCC[NH2+]C4)cc3)nc12 | 321.404 | 1.5652 | 77.52 | 3 | 24 | 2 | 3 | 0.767884 |
7kk5 | 1.7 | 2,021 | 3JD | D | 1103 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=132nM,Ki=3.2nM,EC50=31000nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCC[NH2+]C4)cc3)nc12 | 321.404 | 1.5652 | 77.52 | 3 | 24 | 2 | 3 | 0.767884 |
7kk6 | 2.06 | 2,021 | 78P | A | 9001 | kd | = | 1.7 | nM | -8.769551 | BindingDB | IC50=1.5nM,Ki=5nM,EC50=5.9nM,Kd=1.7nM | P09874 | Poly [ADP-ribose] polymerase 1 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
7kk6 | 2.06 | 2,021 | 78P | B | 9001 | kd | = | 1.7 | nM | -8.769551 | BindingDB | IC50=1.5nM,Ki=5nM,EC50=5.9nM,Kd=1.7nM | P09874 | Poly [ADP-ribose] polymerase 1 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
7kko | 1.56 | 2,021 | 09L | A | 1402 | ic50 | = | 1,230 | nM | -5.910095 | BindingDB | IC50=1230nM | O95271 | Poly [ADP-ribose] polymerase | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
7kko | 1.56 | 2,021 | 09L | B | 1402 | ic50 | = | 1,230 | nM | -5.910095 | BindingDB | IC50=1230nM | O95271,O95271 | Poly [ADP-ribose] polymerase,Poly [ADP-ribose] polymerase | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
7kko | 1.56 | 2,021 | 09L | C | 1402 | ic50 | = | 1,230 | nM | -5.910095 | BindingDB | IC50=1230nM | O95271,O95271 | Poly [ADP-ribose] polymerase,Poly [ADP-ribose] polymerase | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
7kkq | 1.59 | 2,021 | 78P | A | 9001 | ic50 | = | 10,715 | nM | -4.970008 | BindingDB | IC50=10715nM | O95271 | Poly [ADP-ribose] polymerase | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
7kkq | 1.59 | 2,021 | 78P | B | 9001 | ic50 | = | 10,715 | nM | -4.970008 | BindingDB | IC50=10715nM | O95271 | Poly [ADP-ribose] polymerase | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
7kkq | 1.59 | 2,021 | 78P | C | 9001 | ic50 | = | 10,715 | nM | -4.970008 | BindingDB | IC50=10715nM | O95271 | Poly [ADP-ribose] polymerase | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
7kkq | 1.59 | 2,021 | 78P | D | 9001 | ic50 | = | 10,715 | nM | -4.970008 | BindingDB | IC50=10715nM | O95271 | Poly [ADP-ribose] polymerase | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
7kqj | 2.645 | 2,021 | Z8G | A | 4000 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.00nM | P51449 | Nuclear receptor ROR-gamma | CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12 | 599.54 | 5.3962 | 83.47 | 5 | 40 | 2 | 4 | 0.356609 |
7krj | NMR | 2,022 | DEX | D | 801 | kd | = | 19 | nM | -7.721246 | BindingDB | EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM | P04150 | Glucocorticoid receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
7kx6 | 2.5 | 2,021 | X7Y | A | 701 | kd | = | 1.2 | nM | -8.920819 | BindingDB | Kd=1.2nM,IC50=11nM | O15075 | Serine/threonine-protein kinase DCLK1 | COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 460.562 | 1.9214 | 78.27 | 4 | 34 | 2 | 7 | 0.616018 |
7kx6 | 2.5 | 2,021 | X7Y | B | 701 | kd | = | 1.2 | nM | -8.920819 | BindingDB | Kd=1.2nM,IC50=11nM | O15075 | Serine/threonine-protein kinase DCLK1 | COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 460.562 | 1.9214 | 78.27 | 4 | 34 | 2 | 7 | 0.616018 |
7kx8 | 3.1 | 2,021 | X8J | A | 701 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | O15075 | Serine/threonine-protein kinase DCLK1 | CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc21 | 474.589 | 2.3115 | 78.27 | 5 | 35 | 2 | 7 | 0.587662 |
7kx8 | 3.1 | 2,021 | X8J | B | 701 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | O15075 | Serine/threonine-protein kinase DCLK1 | CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc21 | 474.589 | 2.3115 | 78.27 | 5 | 35 | 2 | 7 | 0.587662 |
7kxt | 2.15 | 2,021 | XB7 | A | 501 | ki | = | 23,010 | nM | -4.638083 | BindingDB | Ki=23010nM,IC50=93800nM | O75530,O75530 | Polycomb protein EED,Polycomb protein EED | COc1ccc(CC[N@H+]2CC[C@H](Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 459.589 | 3.9342 | 43.52 | 8 | 34 | 2 | 4 | 0.419645 |
7kxt | 2.15 | 2,021 | XB7 | B | 501 | ki | = | 23,010 | nM | -4.638083 | BindingDB | Ki=23010nM,IC50=93800nM | O75530,O75530 | Polycomb protein EED,Polycomb protein EED | COc1ccc(CC[N@H+]2CC[C@H](Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 459.589 | 3.9342 | 43.52 | 8 | 34 | 2 | 4 | 0.419645 |
7kxw | 3.002 | 2,021 | XBD | A | 701 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | O15075 | Serine/threonine-protein kinase DCLK1 | COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F | 528.559 | 2.8539 | 78.27 | 5 | 38 | 2 | 7 | 0.527555 |
7kxw | 3.002 | 2,021 | XBD | B | 701 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | O15075 | Serine/threonine-protein kinase DCLK1 | COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F | 528.559 | 2.8539 | 78.27 | 5 | 38 | 2 | 7 | 0.527555 |
7l0d | 2.39 | 2,021 | 0EN | A | 401 | ic50 | = | 3,140 | nM | -5.50307 | BindingDB | IC50=3140nM | P0DTD1 | 3C-like proteinase | CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 | 433.552 | 5.2749 | 75.44 | 5 | 32 | 1 | 4 | 0.594325 |
7l11 | 1.8 | 2,021 | XF1 | A | 400 | ic50 | = | 140 | nM | -6.853872 | BindingDB | IC50=140nM,EC50=1510nM | P0DTD1,P0DTD1 | 3C-like proteinase,3C-like proteinase | CCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1 | 441.918 | 5.88038 | 67.91 | 6 | 32 | 0 | 5 | 0.374359 |
7l11 | 1.8 | 2,021 | XF1 | B | 400 | ic50 | = | 140 | nM | -6.853872 | BindingDB | IC50=140nM,EC50=1510nM | P0DTD1,P0DTD1 | 3C-like proteinase,3C-like proteinase | CCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1 | 441.918 | 5.88038 | 67.91 | 6 | 32 | 0 | 5 | 0.374359 |
7l14 | 1.8 | 2,021 | XFD | A | 400 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM,EC50=1760nM | P0DTD1,P0DTD1 | 3C-like proteinase,3C-like proteinase | N#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCC3CC3)c2)c(=O)n(-c2cccnc2)c1 | 453.929 | 5.88038 | 67.91 | 6 | 33 | 0 | 5 | 0.365276 |
7l14 | 1.8 | 2,021 | XFD | B | 400 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM,EC50=1760nM | P0DTD1,P0DTD1 | 3C-like proteinase,3C-like proteinase | N#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCC3CC3)c2)c(=O)n(-c2cccnc2)c1 | 453.929 | 5.88038 | 67.91 | 6 | 33 | 0 | 5 | 0.365276 |
7l28 | 2.2 | 2,021 | XKG | A | 1101 | ic50 | = | 0.3 | nM | -9.522879 | BindingDB | IC50=0.3nM | Q14432 | cGMP-inhibited 3',5'-cyclic phosphodiesterase A | COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2 | 405.498 | 3.58476 | 57.75 | 3 | 30 | 0 | 6 | 0.669221 |
7l28 | 2.2 | 2,021 | XKG | B | 1101 | ic50 | = | 0.3 | nM | -9.522879 | BindingDB | IC50=0.3nM | Q14432 | cGMP-inhibited 3',5'-cyclic phosphodiesterase A | COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2 | 405.498 | 3.58476 | 57.75 | 3 | 30 | 0 | 6 | 0.669221 |
7l28 | 2.2 | 2,021 | XKG | C | 1101 | ic50 | = | 0.3 | nM | -9.522879 | BindingDB | IC50=0.3nM | Q14432 | cGMP-inhibited 3',5'-cyclic phosphodiesterase A | COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2 | 405.498 | 3.58476 | 57.75 | 3 | 30 | 0 | 6 | 0.669221 |
7l28 | 2.2 | 2,021 | XKG | D | 1101 | ic50 | = | 0.3 | nM | -9.522879 | BindingDB | IC50=0.3nM | Q14432 | cGMP-inhibited 3',5'-cyclic phosphodiesterase A | COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2 | 405.498 | 3.58476 | 57.75 | 3 | 30 | 0 | 6 | 0.669221 |
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